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ID: ALA3676964
Max Phase: Preclinical
Molecular Formula: C10H13N3O2
Molecular Weight: 207.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccon1)N1CC2CNCC2C1
Standard InChI: InChI=1S/C10H13N3O2/c14-10(9-1-2-15-12-9)13-5-7-3-11-4-8(7)6-13/h1-2,7-8,11H,3-6H2
Standard InChI Key: TXWHMYDLPZCWIE-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-4 subunit 1265 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-4 subunit 85 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 207.23 | Molecular Weight (Monoisotopic): 207.1008 | AlogP: -0.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.17 | CX LogP: -0.79 | CX LogD: -3.92 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: -1.48 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):